GENERAL INFO

Title: 000248843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1492.45760131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9505 0.8437 2.4156 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6020 -120.3199 -93.2830 -13.6688 -0.5727 -4.5614

JOB |

Energies

Energy Value Units
SCF Done: -1492.45758963 Eh
Zero-point correction 0.221578 Eh
Thermal correction to Energy 0.238301 Eh
Thermal correction to Enthalpy 0.239245 Eh
Thermal correction to Gibbs Free Energy 0.173220 Eh
Sum of electronic and zero-point Energies -1492.236012 Eh
Sum of electronic and thermal Energies -1492.219288 Eh
Sum of electronic and thermal Enthalpies -1492.218344 Eh
Sum of electronic and thermal Free Energies -1492.284370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5549 -2.0327 1.9493 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9995 -108.7651 -92.5352 -19.1701 -1.9741 -0.5973

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